A1AOD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.52Å | 1.52Å | |
| C1 | C4 | sing | 1.52Å | 1.52Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C2 | C54 | sing | 1.51Å | 1.49Å | |
| N1 | N2 | sing | 1.37Å | 1.33Å | |
| N2 | C3 | sing | 1.47Å | 1.45Å | |
| N2 | C5 | sing | 1.35Å | 1.32Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | O1 | doub | 1.21Å | 1.21Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | N3 | sing | 1.46Å | 1.44Å | |
| C6 | C27 | sing | 1.53Å | 1.52Å | |
| N3 | C7 | sing | 1.35Å | 1.32Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | O4 | doub | 1.21Å | 1.21Å | |
| C8 | N4 | sing | 1.46Å | 1.47Å | |
| C8 | C24 | sing | 1.53Å | 1.53Å | |
| N4 | C9 | sing | 1.35Å | 1.32Å | |
| N4 | C23 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C9 | O3 | doub | 1.21Å | 1.21Å | |
| C10 | F1 | sing | 1.40Å | 1.31Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C10 | C22 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | N5 | sing | 1.47Å | 1.45Å | |
| N5 | C13 | sing | 1.35Å | 1.33Å | |
| N5 | C21 | sing | 1.47Å | 1.45Å | |
| C13 | C14 | sing | 1.47Å | 1.46Å | |
| C13 | O2 | doub | 1.22Å | 1.21Å | |
| C14 | C15 | doub | 1.33Å | 1.34Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | N6 | sing | 1.47Å | 1.47Å | |
| C16 | C19 | sing | 1.53Å | 1.53Å | |
| C16 | C20 | sing | 1.53Å | 1.52Å | |
| N6 | C17 | sing | 1.47Å | 1.47Å | |
| N6 | C18 | sing | 1.47Å | 1.47Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | C26 | sing | 1.53Å | 1.52Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C28 | O5 | sing | 1.43Å | 1.41Å | |
| C28 | C55 | sing | 1.53Å | 1.53Å | |
| O5 | C29 | sing | 1.42Å | 1.42Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| C30 | N7 | sing | 1.44Å | 1.46Å | |
| N7 | C31 | sing | 1.37Å | 1.41Å | |
| N7 | C55 | sing | 1.44Å | 1.46Å | |
| C31 | C32 | doub | 1.39Å | 1.39Å | Aromatic |
| C31 | C36 | sing | 1.40Å | 1.39Å | Aromatic |
| C32 | C33 | sing | 1.40Å | 1.39Å | Aromatic |
| C33 | C34 | doub | 1.41Å | 1.38Å | Aromatic |
| C33 | C48 | sing | 1.46Å | 1.39Å | Aromatic |
| C34 | C35 | sing | 1.39Å | 1.39Å | Aromatic |
| C34 | N8 | sing | 1.38Å | 1.34Å | Aromatic |
| C35 | C36 | doub | 1.38Å | 1.39Å | Aromatic |
| N8 | C37 | sing | 1.47Å | 1.46Å | |
| N8 | C39 | sing | 1.38Å | 1.33Å | Aromatic |
| C37 | C38 | sing | 1.53Å | 1.51Å | |
| C39 | C40 | sing | 1.48Å | 1.49Å | |
| C39 | C48 | doub | 1.36Å | 1.48Å | Aromatic |
| C40 | C41 | doub | 1.40Å | 1.39Å | Aromatic |
| C40 | C47 | sing | 1.40Å | 1.38Å | Aromatic |
| C41 | C42 | sing | 1.51Å | 1.47Å | |
| C41 | N9 | sing | 1.32Å | 1.34Å | Aromatic |
| C42 | O6 | sing | 1.43Å | 1.42Å | |
| C42 | C44 | sing | 1.53Å | 1.52Å | |
| O6 | C43 | sing | 1.43Å | 1.42Å | |
| N9 | C45 | doub | 1.32Å | 1.33Å | Aromatic |
| C45 | C46 | sing | 1.38Å | 1.38Å | Aromatic |
| C46 | C47 | doub | 1.38Å | 1.37Å | Aromatic |
| C48 | C49 | sing | 1.50Å | 1.51Å | |
| C49 | C50 | sing | 1.53Å | 1.52Å | |
| C50 | C51 | sing | 1.53Å | 1.52Å | |
| C50 | C52 | sing | 1.53Å | 1.51Å | |
| C50 | C53 | sing | 1.53Å | 1.51Å | |
| C53 | O7 | sing | 1.45Å | 1.41Å | |
| O7 | C54 | sing | 1.35Å | 1.43Å | |
| C54 | O8 | doub | 1.21Å | 1.21Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| C23 | H32 | sing | 1.09Å | 1.10Å | |
| C23 | H33 | sing | 1.09Å | 1.10Å | |
| C24 | H35 | sing | 1.09Å | 1.10Å | |
| C25 | H37 | sing | 1.09Å | 1.10Å | |
| C25 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | H36 | sing | 1.09Å | 1.10Å | |
| C26 | H39 | sing | 1.09Å | 1.10Å | |
| C26 | H40 | sing | 1.09Å | 1.10Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| C27 | H43 | sing | 1.09Å | 1.10Å | |
| C27 | H42 | sing | 1.09Å | 1.10Å | |
| C28 | H44 | sing | 1.09Å | 1.10Å | |
| C29 | H45 | sing | 1.09Å | 1.10Å | |
| C29 | H46 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C30 | H47 | sing | 1.09Å | 1.10Å | |
| C30 | H48 | sing | 1.09Å | 1.10Å | |
| C32 | H49 | sing | 1.08Å | 1.08Å | |
| C35 | H50 | sing | 1.08Å | 1.08Å | |
| C36 | H51 | sing | 1.08Å | 1.08Å | |
| C37 | H52 | sing | 1.09Å | 1.10Å | |
| C37 | H53 | sing | 1.09Å | 1.10Å | |
| C38 | H55 | sing | 1.09Å | 1.10Å | |
| C38 | H54 | sing | 1.09Å | 1.10Å | |
| C38 | H56 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C42 | H57 | sing | 1.09Å | 1.10Å | |
| C43 | H58 | sing | 1.09Å | 1.10Å | |
| C43 | H59 | sing | 1.09Å | 1.10Å | |
| C43 | H60 | sing | 1.09Å | 1.10Å | |
| C44 | H62 | sing | 1.09Å | 1.10Å | |
| C44 | H61 | sing | 1.09Å | 1.10Å | |
| C44 | H63 | sing | 1.09Å | 1.10Å | |
| C45 | H64 | sing | 1.08Å | 1.08Å | |
| C46 | H65 | sing | 1.08Å | 1.08Å | |
| C47 | H66 | sing | 1.08Å | 1.08Å | |
| C49 | H68 | sing | 1.09Å | 1.10Å | |
| C49 | H67 | sing | 1.09Å | 1.10Å | |
| C51 | H69 | sing | 1.09Å | 1.10Å | |
| C51 | H71 | sing | 1.09Å | 1.10Å | |
| C51 | H70 | sing | 1.09Å | 1.10Å | |
| C52 | H73 | sing | 1.09Å | 1.10Å | |
| C52 | H72 | sing | 1.09Å | 1.10Å | |
| C52 | H74 | sing | 1.09Å | 1.10Å | |
| C53 | H76 | sing | 1.09Å | 1.10Å | |
| C53 | H75 | sing | 1.09Å | 1.10Å | |
| C55 | H78 | sing | 1.09Å | 1.10Å | |
| C55 | H77 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 1.01Å | 1.00Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 109.8° | 111.6° |
| C1 | C2 | N1 | 110.4° | 109.7° |
| C1 | C2 | C54 | 106.8° | 110.7° |
| C2 | C1 | H1 | 109.4° | 109.0° |
| C2 | C1 | H2 | 109.4° | 109.1° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C1 | C4 | C3 | 110.2° | 111.2° |
| C4 | C1 | H1 | 109.4° | 109.1° |
| C4 | C1 | H2 | 109.4° | 109.1° |
| C1 | C4 | H7 | 109.3° | 109.1° |
| C1 | C4 | H8 | 109.3° | 109.2° |
| N1 | C2 | C54 | 110.1° | 108.3° |
| C2 | N1 | N2 | 110.6° | 110.3° |
| N1 | C2 | H3 | 110.1° | 109.4° |
| C2 | N1 | H4 | 109.2° | 111.0° |
| C2 | C54 | O7 | 116.1° | 118.4° |
| C2 | C54 | O8 | 123.8° | 120.8° |
| C54 | C2 | H3 | 109.9° | 109.2° |
| N1 | N2 | C3 | 118.0° | 119.2° |
| N1 | N2 | C5 | 119.2° | 119.7° |
| N2 | N1 | H4 | 109.2° | 110.9° |
| C3 | N2 | C5 | 122.8° | 121.1° |
| N2 | C3 | C4 | 107.4° | 108.6° |
| N2 | C3 | H5 | 110.0° | 109.6° |
| N2 | C3 | H6 | 110.0° | 109.8° |
| N2 | C5 | O1 | 121.5° | 120.4° |
| N2 | C5 | C6 | 118.5° | 119.3° |
| C4 | C3 | H5 | 110.0° | 109.6° |
| C4 | C3 | H6 | 110.0° | 109.6° |
| C3 | C4 | H7 | 109.3° | 109.1° |
| C3 | C4 | H8 | 109.3° | 109.1° |
| O1 | C5 | C6 | 119.9° | 120.3° |
| C5 | C6 | N3 | 110.9° | 109.3° |
| C5 | C6 | C27 | 109.3° | 110.2° |
| C5 | C6 | H9 | 108.7° | 109.3° |
| N3 | C6 | C27 | 110.0° | 109.4° |
| C6 | N3 | C7 | 123.9° | 120.0° |
| N3 | C6 | H9 | 109.4° | 109.3° |
| C6 | N3 | H10 | 118.1° | 120.0° |
| C6 | C27 | C28 | 113.9° | 109.6° |
| C6 | C27 | H43 | 108.4° | 109.5° |
| C6 | C27 | H42 | 108.3° | 109.4° |
| C27 | C6 | H9 | 108.4° | 109.3° |
| N3 | C7 | C8 | 114.0° | 120.0° |
| N3 | C7 | O4 | 123.5° | 120.0° |
| C7 | N3 | H10 | 118.0° | 120.0° |
| C8 | C7 | O4 | 122.5° | 120.0° |
| C7 | C8 | N4 | 108.3° | 109.5° |
| C7 | C8 | C24 | 111.7° | 109.5° |
| C7 | C8 | H11 | 108.4° | 109.4° |
| N4 | C8 | C24 | 111.3° | 109.5° |
| C8 | N4 | C9 | 113.5° | 120.0° |
| C8 | N4 | C23 | 121.0° | 120.0° |
| N4 | C8 | H11 | 108.9° | 109.5° |
| C8 | C24 | C25 | 112.2° | 109.5° |
| C8 | C24 | C26 | 108.2° | 109.5° |
| C8 | C24 | H35 | 109.8° | 109.5° |
| C24 | C8 | H11 | 108.1° | 109.5° |
| C9 | N4 | C23 | 125.3° | 120.0° |
| N4 | C9 | C10 | 120.3° | 120.0° |
| N4 | C9 | O3 | 121.7° | 120.0° |
| N4 | C23 | H34 | 109.5° | 109.5° |
| N4 | C23 | H32 | 109.5° | 109.5° |
| N4 | C23 | H33 | 109.4° | 109.5° |
| C10 | C9 | O3 | 117.9° | 120.0° |
| C9 | C10 | F1 | 109.7° | 109.5° |
| C9 | C10 | C11 | 105.6° | 109.5° |
| C9 | C10 | C22 | 112.2° | 109.5° |
| F1 | C10 | C11 | 108.6° | 109.5° |
| F1 | C10 | C22 | 110.6° | 109.4° |
| C11 | C10 | C22 | 110.0° | 109.5° |
| C10 | C11 | C12 | 109.7° | 109.3° |
| C10 | C11 | H13 | 109.4° | 109.5° |
| C10 | C11 | H12 | 109.4° | 109.5° |
| C10 | C22 | C21 | 111.9° | 109.3° |
| C10 | C22 | H31 | 108.9° | 109.5° |
| C10 | C22 | H30 | 108.9° | 109.5° |
| C11 | C12 | N5 | 104.7° | 108.8° |
| C12 | C11 | H13 | 109.4° | 109.5° |
| C12 | C11 | H12 | 109.4° | 109.5° |
| C11 | C12 | H14 | 110.7° | 109.6° |
| C11 | C12 | H15 | 110.6° | 109.6° |
| C12 | N5 | C13 | 119.8° | 120.6° |
| C12 | N5 | C21 | 114.8° | 118.8° |
| N5 | C12 | H14 | 110.6° | 109.6° |
| N5 | C12 | H15 | 110.7° | 109.5° |
| C13 | N5 | C21 | 125.4° | 120.6° |
| N5 | C13 | C14 | 118.7° | 120.0° |
| N5 | C13 | O2 | 122.8° | 120.0° |
| N5 | C21 | C22 | 107.0° | 108.8° |
| N5 | C21 | H28 | 110.1° | 109.5° |
| N5 | C21 | H29 | 110.1° | 109.7° |
| C14 | C13 | O2 | 118.5° | 120.1° |
| C13 | C14 | C15 | 123.1° | 120.0° |
| C13 | C14 | H141 | 118.4° | 120.1° |
| C14 | C15 | C16 | 116.9° | 120.0° |
| C15 | C14 | H141 | 118.5° | 120.0° |
| C14 | C15 | H151 | 121.6° | 120.0° |
| C15 | C16 | N6 | 109.1° | 109.5° |
| C15 | C16 | C19 | 108.3° | 109.5° |
| C15 | C16 | C20 | 109.9° | 109.4° |
| C16 | C15 | H151 | 121.6° | 120.0° |
| N6 | C16 | C19 | 110.3° | 109.5° |
| N6 | C16 | C20 | 108.0° | 109.4° |
| C16 | N6 | C17 | 110.3° | 111.0° |
| C16 | N6 | C18 | 109.6° | 111.0° |
| C19 | C16 | C20 | 111.3° | 109.5° |
| C16 | C19 | H22 | 109.5° | 109.5° |
| C16 | C19 | H23 | 109.5° | 109.5° |
| C16 | C19 | H24 | 109.5° | 109.4° |
| C16 | C20 | H27 | 109.5° | 109.5° |
| C16 | C20 | H26 | 109.5° | 109.5° |
| C16 | C20 | H25 | 109.4° | 109.4° |
| C17 | N6 | C18 | 109.9° | 111.0° |
| N6 | C17 | H17 | 109.5° | 109.4° |
| N6 | C17 | H18 | 109.5° | 109.5° |
| N6 | C17 | H16 | 109.5° | 109.4° |
| N6 | C18 | H19 | 109.5° | 109.4° |
| N6 | C18 | H20 | 109.4° | 109.5° |
| N6 | C18 | H21 | 109.5° | 109.4° |
| C22 | C21 | H28 | 110.1° | 109.6° |
| C22 | C21 | H29 | 110.1° | 109.6° |
| C21 | C22 | H31 | 108.9° | 109.5° |
| C21 | C22 | H30 | 108.8° | 109.5° |
| C25 | C24 | C26 | 106.7° | 109.4° |
| C25 | C24 | H35 | 109.9° | 109.5° |
| C24 | C25 | H37 | 109.5° | 109.5° |
| C24 | C25 | H38 | 109.5° | 109.5° |
| C24 | C25 | H36 | 109.5° | 109.4° |
| C26 | C24 | H35 | 109.9° | 109.5° |
| C24 | C26 | H39 | 109.5° | 109.5° |
| C24 | C26 | H40 | 109.5° | 109.4° |
| C24 | C26 | H41 | 109.5° | 109.5° |
| C27 | C28 | O5 | 110.0° | 110.2° |
| C27 | C28 | C55 | 108.6° | 109.6° |
| C28 | C27 | H43 | 108.4° | 109.4° |
| C28 | C27 | H42 | 108.4° | 109.5° |
| C27 | C28 | H44 | 108.7° | 109.2° |
| O5 | C28 | C55 | 110.4° | 109.3° |
| C28 | O5 | C29 | 110.0° | 114.6° |
| O5 | C28 | H44 | 110.3° | 109.4° |
| C28 | C55 | N7 | 111.6° | 110.8° |
| C55 | C28 | H44 | 108.7° | 109.1° |
| C28 | C55 | H78 | 109.0° | 109.2° |
| C28 | C55 | H77 | 108.9° | 109.2° |
| O5 | C29 | C30 | 112.3° | 110.2° |
| O5 | C29 | H45 | 108.7° | 109.3° |
| O5 | C29 | H46 | 108.7° | 109.2° |
| C29 | C30 | N7 | 112.1° | 110.9° |
| C30 | C29 | H45 | 108.8° | 109.4° |
| C30 | C29 | H46 | 108.7° | 109.4° |
| C29 | C30 | H47 | 108.8° | 109.2° |
| C29 | C30 | H48 | 108.8° | 109.2° |
| C30 | N7 | C31 | 117.1° | 120.3° |
| C30 | N7 | C55 | 123.3° | 114.7° |
| N7 | C30 | H47 | 108.8° | 109.2° |
| N7 | C30 | H48 | 108.8° | 109.1° |
| C31 | N7 | C55 | 119.2° | 118.1° |
| N7 | C31 | C32 | 120.0° | 119.0° |
| N7 | C31 | C36 | 120.9° | 121.2° |
| N7 | C55 | H78 | 108.9° | 109.2° |
| N7 | C55 | H77 | 108.9° | 109.2° |
| C32 | C31 | C36 | 119.0° | 119.8° |
| C31 | C32 | C33 | 120.2° | 119.5° |
| C31 | C32 | H49 | 119.9° | 120.3° |
| C31 | C36 | C35 | 120.4° | 120.9° |
| C31 | C36 | H51 | 119.8° | 119.5° |
| C32 | C33 | C34 | 120.8° | 120.4° |
| C32 | C33 | C48 | 131.1° | 133.2° |
| C33 | C32 | H49 | 119.9° | 120.2° |
| C34 | C33 | C48 | 108.1° | 106.4° |
| C33 | C34 | C35 | 118.9° | 119.2° |
| C33 | C34 | N8 | 109.8° | 107.4° |
| C33 | C48 | C39 | 104.6° | 106.9° |
| C33 | C48 | C49 | 129.1° | 126.6° |
| C35 | C34 | N8 | 131.3° | 133.4° |
| C34 | C35 | C36 | 120.7° | 120.1° |
| C34 | C35 | H50 | 119.7° | 120.0° |
| C34 | N8 | C37 | 124.5° | 125.1° |
| C34 | N8 | C39 | 110.3° | 109.8° |
| C36 | C35 | H50 | 119.6° | 120.0° |
| C35 | C36 | H51 | 119.8° | 119.5° |
| C37 | N8 | C39 | 125.2° | 125.1° |
| N8 | C37 | C38 | 108.3° | 109.5° |
| N8 | C37 | H52 | 109.8° | 109.4° |
| N8 | C37 | H53 | 109.8° | 109.5° |
| N8 | C39 | C40 | 127.8° | 125.2° |
| N8 | C39 | C48 | 107.2° | 109.5° |
| C38 | C37 | H52 | 109.8° | 109.4° |
| C38 | C37 | H53 | 109.8° | 109.5° |
| C37 | C38 | H55 | 109.5° | 109.5° |
| C37 | C38 | H54 | 109.5° | 109.5° |
| C37 | C38 | H56 | 109.5° | 109.5° |
| C40 | C39 | C48 | 124.9° | 125.2° |
| C39 | C40 | C41 | 125.0° | 120.6° |
| C39 | C40 | C47 | 116.2° | 120.5° |
| C39 | C48 | C49 | 126.2° | 126.4° |
| C41 | C40 | C47 | 118.8° | 118.9° |
| C40 | C41 | C42 | 122.8° | 119.7° |
| C40 | C41 | N9 | 119.8° | 120.6° |
| C40 | C47 | C46 | 120.2° | 118.3° |
| C40 | C47 | H66 | 119.9° | 120.8° |
| C42 | C41 | N9 | 117.3° | 119.7° |
| C41 | C42 | O6 | 107.0° | 109.5° |
| C41 | C42 | C44 | 110.4° | 109.5° |
| C41 | C42 | H57 | 109.8° | 109.5° |
| C41 | N9 | C45 | 121.3° | 121.9° |
| O6 | C42 | C44 | 109.8° | 109.5° |
| C42 | O6 | C43 | 111.9° | 114.0° |
| O6 | C42 | H57 | 110.6° | 109.5° |
| C44 | C42 | H57 | 109.2° | 109.5° |
| C42 | C44 | H62 | 109.5° | 109.5° |
| C42 | C44 | H61 | 109.5° | 109.5° |
| C42 | C44 | H63 | 109.5° | 109.5° |
| O6 | C43 | H58 | 109.5° | 109.4° |
| O6 | C43 | H59 | 109.5° | 109.4° |
| O6 | C43 | H60 | 109.5° | 109.5° |
| N9 | C45 | C46 | 121.5° | 121.1° |
| N9 | C45 | H64 | 119.2° | 119.4° |
| C45 | C46 | C47 | 118.4° | 119.3° |
| C46 | C45 | H64 | 119.3° | 119.5° |
| C45 | C46 | H65 | 120.8° | 120.3° |
| C47 | C46 | H65 | 120.8° | 120.4° |
| C46 | C47 | H66 | 119.9° | 120.9° |
| C48 | C49 | C50 | 120.2° | 109.9° |
| C48 | C49 | H68 | 106.7° | 109.4° |
| C48 | C49 | H67 | 106.7° | 109.4° |
| C49 | C50 | C51 | 106.8° | 109.4° |
| C49 | C50 | C52 | 112.0° | 109.4° |
| C49 | C50 | C53 | 111.6° | 109.8° |
| C50 | C49 | H68 | 106.7° | 109.4° |
| C50 | C49 | H67 | 106.7° | 109.4° |
| C51 | C50 | C52 | 108.8° | 109.4° |
| C51 | C50 | C53 | 108.4° | 109.4° |
| C50 | C51 | H69 | 109.5° | 109.5° |
| C50 | C51 | H71 | 109.5° | 109.5° |
| C50 | C51 | H70 | 109.5° | 109.5° |
| C52 | C50 | C53 | 109.0° | 109.4° |
| C50 | C52 | H73 | 109.5° | 109.5° |
| C50 | C52 | H72 | 109.5° | 109.5° |
| C50 | C52 | H74 | 109.4° | 109.5° |
| C50 | C53 | O7 | 105.4° | 109.8° |
| C50 | C53 | H76 | 110.5° | 109.4° |
| C50 | C53 | H75 | 110.5° | 109.4° |
| C53 | O7 | C54 | 120.2° | 117.7° |
| O7 | C53 | H76 | 110.5° | 109.4° |
| O7 | C53 | H75 | 110.5° | 109.4° |
| O7 | C54 | O8 | 120.1° | 120.8° |
| H1 | C1 | H2 | 109.5° | 108.9° |
| H13 | C11 | H12 | 109.4° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.7° |
| H17 | C17 | H18 | 109.4° | 109.5° |
| H17 | C17 | H16 | 109.5° | 109.5° |
| H18 | C17 | H16 | 109.5° | 109.5° |
| H19 | C18 | H20 | 109.5° | 109.4° |
| H19 | C18 | H21 | 109.4° | 109.5° |
| H20 | C18 | H21 | 109.5° | 109.5° |
| H22 | C19 | H23 | 109.4° | 109.5° |
| H22 | C19 | H24 | 109.5° | 109.5° |
| H23 | C19 | H24 | 109.5° | 109.5° |
| H27 | C20 | H26 | 109.4° | 109.5° |
| H27 | C20 | H25 | 109.5° | 109.5° |
| H26 | C20 | H25 | 109.5° | 109.5° |
| H28 | C21 | H29 | 109.5° | 109.7° |
| H31 | C22 | H30 | 109.5° | 109.5° |
| H34 | C23 | H32 | 109.4° | 109.5° |
| H34 | C23 | H33 | 109.5° | 109.5° |
| H32 | C23 | H33 | 109.5° | 109.5° |
| H37 | C25 | H38 | 109.4° | 109.5° |
| H37 | C25 | H36 | 109.5° | 109.4° |
| H38 | C25 | H36 | 109.5° | 109.5° |
| H39 | C26 | H40 | 109.5° | 109.4° |
| H39 | C26 | H41 | 109.4° | 109.5° |
| H40 | C26 | H41 | 109.5° | 109.4° |
| H43 | C27 | H42 | 109.5° | 109.4° |
| H45 | C29 | H46 | 109.5° | 109.3° |
| H5 | C3 | H6 | 109.5° | 109.6° |
| H47 | C30 | H48 | 109.4° | 109.2° |
| H52 | C37 | H53 | 109.4° | 109.5° |
| H55 | C38 | H54 | 109.5° | 109.5° |
| H55 | C38 | H56 | 109.4° | 109.4° |
| H54 | C38 | H56 | 109.5° | 109.4° |
| H7 | C4 | H8 | 109.5° | 109.0° |
| H58 | C43 | H59 | 109.5° | 109.4° |
| H58 | C43 | H60 | 109.5° | 109.5° |
| H59 | C43 | H60 | 109.5° | 109.5° |
| H62 | C44 | H61 | 109.5° | 109.4° |
| H62 | C44 | H63 | 109.5° | 109.5° |
| H61 | C44 | H63 | 109.5° | 109.5° |
| H68 | C49 | H67 | 109.5° | 109.3° |
| H69 | C51 | H71 | 109.4° | 109.5° |
| H69 | C51 | H70 | 109.5° | 109.5° |
| H71 | C51 | H70 | 109.5° | 109.5° |
| H73 | C52 | H72 | 109.5° | 109.5° |
| H73 | C52 | H74 | 109.4° | 109.4° |
| H72 | C52 | H74 | 109.5° | 109.4° |
| H76 | C53 | H75 | 109.5° | 109.4° |
| H78 | C55 | H77 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H1 | 120.1° | 120.5° |
| C2 | C1 | C4 | H2 | 120.0° | 120.6° |
| C1 | C2 | N1 | C54 | 117.7° | 120.9° |
| C1 | C2 | N1 | H3 | 121.0° | 120.2° |
| C1 | C2 | C54 | H3 | 118.7° | 120.7° |
| C1 | C2 | N1 | N2 | 56.3° | 66.1° |
| C2 | C1 | C4 | C3 | 53.5° | 23.5° |
| C1 | C2 | C54 | O7 | 66.8° | 160.8° |
| C1 | C2 | C54 | O8 | 112.5° | 19.3° |
| C2 | C1 | H1 | H2 | 119.9° | 118.9° |
| C2 | C1 | C4 | H7 | 173.6° | 96.9° |
| C2 | C1 | C4 | H8 | 66.6° | 144.0° |
| C1 | C2 | N1 | H4 | 176.5° | 170.5° |
| C4 | C1 | C2 | N1 | 54.2° | 35.7° |
| C4 | C1 | C2 | C54 | 173.9° | 155.1° |
| C1 | C4 | C3 | N2 | 52.1° | 56.8° |
| C1 | C4 | C3 | H7 | 120.1° | 120.5° |
| C1 | C4 | C3 | H8 | 120.1° | 120.5° |
| C4 | C1 | H1 | H2 | 119.9° | 119.0° |
| C4 | C1 | C2 | H3 | 67.2° | 84.5° |
| C1 | C4 | C3 | H5 | 171.7° | 176.5° |
| C1 | C4 | C3 | H6 | 67.6° | 63.1° |
| C1 | C4 | H7 | H8 | 119.7° | 119.2° |
| N1 | C2 | C54 | H3 | 121.5° | 119.1° |
| C2 | N1 | N2 | H4 | 120.2° | 123.4° |
| C2 | N1 | N2 | C3 | 61.1° | 31.4° |
| C2 | N1 | N2 | C5 | 120.0° | 149.1° |
| N1 | C2 | C54 | O7 | 173.3° | 40.5° |
| N1 | C2 | C54 | O8 | 7.4° | 139.6° |
| N1 | C2 | C1 | H1 | 65.8° | 84.9° |
| N1 | C2 | C1 | H2 | 174.3° | 156.3° |
| C54 | C2 | N1 | N2 | 174.0° | 173.0° |
| C2 | C54 | O7 | C53 | 170.1° | 178.6° |
| C2 | C54 | O7 | O8 | 179.3° | 179.9° |
| C54 | C2 | C1 | H1 | 53.8° | 34.6° |
| C54 | C2 | C1 | H2 | 66.1° | 84.3° |
| C54 | C2 | N1 | H4 | 65.8° | 49.6° |
| N1 | N2 | C3 | C5 | 178.8° | 179.5° |
| N1 | N2 | C3 | C4 | 58.6° | 29.2° |
| N1 | N2 | C5 | O1 | 178.8° | 179.3° |
| N1 | N2 | C5 | C6 | 1.3° | 0.7° |
| N2 | N1 | C2 | H3 | 64.7° | 54.1° |
| N1 | N2 | C3 | H5 | 178.3° | 148.9° |
| N1 | N2 | C3 | H6 | 61.1° | 90.6° |
| N2 | C3 | C4 | H5 | 119.7° | 119.8° |
| N2 | C3 | C4 | H6 | 119.7° | 119.9° |
| C3 | N2 | C5 | O1 | 0.0° | 0.2° |
| C3 | N2 | C5 | C6 | 179.9° | 179.7° |
| N2 | C3 | H5 | H6 | 120.9° | 120.5° |
| N2 | C3 | C4 | H7 | 172.2° | 63.7° |
| N2 | C3 | C4 | H8 | 68.1° | 177.3° |
| C3 | N2 | N1 | H4 | 178.7° | 154.8° |
| C5 | N2 | C3 | C4 | 122.6° | 150.4° |
| N2 | C5 | O1 | C6 | 179.9° | 180.0° |
| N2 | C5 | C6 | N3 | 148.9° | 64.4° |
| N2 | C5 | C6 | C27 | 89.7° | 175.3° |
| C5 | N2 | C3 | H5 | 2.9° | 30.6° |
| C5 | N2 | C3 | H6 | 117.7° | 89.8° |
| N2 | C5 | C6 | H9 | 28.5° | 55.2° |
| C5 | N2 | N1 | H4 | 0.1° | 25.6° |
| C3 | C4 | C1 | H1 | 66.6° | 144.0° |
| C3 | C4 | C1 | H2 | 173.5° | 97.1° |
| C4 | C3 | H5 | H6 | 121.0° | 120.3° |
| C3 | C4 | H7 | H8 | 119.6° | 119.1° |
| O1 | C5 | C6 | N3 | 31.2° | 115.6° |
| O1 | C5 | C6 | C27 | 90.2° | 4.6° |
| O1 | C5 | C6 | H9 | 151.6° | 124.7° |
| C5 | C6 | N3 | C27 | 121.0° | 120.8° |
| C5 | C6 | N3 | H9 | 119.9° | 119.6° |
| C5 | C6 | C27 | H9 | 118.4° | 120.1° |
| C5 | C6 | N3 | C7 | 103.8° | 61.3° |
| C5 | C6 | C27 | C28 | 154.2° | 132.1° |
| C5 | C6 | C27 | H43 | 85.1° | 12.1° |
| C5 | C6 | C27 | H42 | 33.6° | 107.8° |
| C5 | C6 | N3 | H10 | 76.2° | 118.7° |
| N3 | C6 | C27 | H9 | 119.6° | 119.6° |
| C6 | N3 | C7 | H10 | 180.0° | 180.0° |
| C6 | N3 | C7 | C8 | 172.0° | 175.0° |
| C6 | N3 | C7 | O4 | 6.0° | 5.0° |
| N3 | C6 | C27 | C28 | 83.8° | 107.7° |
| N3 | C6 | C27 | H43 | 36.8° | 132.3° |
| N3 | C6 | C27 | H42 | 155.5° | 12.4° |
| C27 | C6 | N3 | C7 | 135.2° | 59.5° |
| C6 | C27 | C28 | H43 | 120.7° | 120.0° |
| C6 | C27 | C28 | H42 | 120.6° | 120.1° |
| C6 | C27 | C28 | O5 | 15.9° | 168.5° |
| C6 | C27 | C28 | C55 | 105.0° | 48.2° |
| C6 | C27 | H43 | H42 | 118.0° | 119.9° |
| C6 | C27 | C28 | H44 | 136.8° | 71.3° |
| C27 | C6 | N3 | H10 | 44.8° | 120.5° |
| N3 | C7 | C8 | O4 | 178.0° | 180.0° |
| N3 | C7 | C8 | N4 | 102.5° | 177.1° |
| N3 | C7 | C8 | C24 | 134.6° | 62.8° |
| C7 | N3 | C6 | H9 | 16.2° | 179.1° |
| N3 | C7 | C8 | H11 | 15.6° | 57.2° |
| C7 | C8 | N4 | C24 | 123.2° | 120.0° |
| C7 | C8 | N4 | H11 | 117.7° | 119.9° |
| C7 | C8 | C24 | H11 | 119.1° | 119.9° |
| C7 | C8 | N4 | C9 | 97.4° | 125.2° |
| C7 | C8 | N4 | C23 | 78.9° | 54.9° |
| C7 | C8 | C24 | C25 | 179.5° | 177.6° |
| C7 | C8 | C24 | C26 | 63.1° | 57.6° |
| C7 | C8 | C24 | H35 | 56.9° | 62.4° |
| C8 | C7 | N3 | H10 | 8.0° | 5.0° |
| O4 | C7 | C8 | N4 | 75.5° | 2.9° |
| O4 | C7 | C8 | C24 | 47.4° | 117.2° |
| O4 | C7 | C8 | H11 | 166.4° | 122.8° |
| O4 | C7 | N3 | H10 | 174.0° | 175.0° |
| N4 | C8 | C24 | H11 | 119.6° | 120.0° |
| C8 | N4 | C9 | C23 | 176.1° | 180.0° |
| C8 | N4 | C9 | C10 | 171.0° | 174.8° |
| C8 | N4 | C9 | O3 | 5.4° | 5.1° |
| N4 | C8 | C24 | C25 | 58.2° | 57.6° |
| N4 | C8 | C24 | C26 | 175.7° | 62.4° |
| C8 | N4 | C23 | H34 | 180.0° | 94.4° |
| C8 | N4 | C23 | H32 | 60.0° | 145.6° |
| C8 | N4 | C23 | H33 | 60.0° | 25.6° |
| N4 | C8 | C24 | H35 | 64.4° | 177.5° |
| C24 | C8 | N4 | C9 | 139.4° | 114.8° |
| C24 | C8 | N4 | C23 | 44.3° | 65.1° |
| C8 | C24 | C25 | C26 | 118.3° | 120.0° |
| C8 | C24 | C25 | H35 | 122.5° | 120.0° |
| C8 | C24 | C26 | H35 | 119.9° | 120.0° |
| C8 | C24 | C25 | H37 | 180.0° | 59.9° |
| C8 | C24 | C25 | H38 | 60.0° | 180.0° |
| C8 | C24 | C25 | H36 | 60.0° | 60.0° |
| C8 | C24 | C26 | H39 | 180.0° | 72.8° |
| C8 | C24 | C26 | H40 | 60.0° | 47.1° |
| C8 | C24 | C26 | H41 | 60.0° | 167.1° |
| N4 | C9 | C10 | O3 | 176.5° | 180.0° |
| N4 | C9 | C10 | F1 | 29.5° | 50.2° |
| N4 | C9 | C10 | C11 | 146.3° | 170.1° |
| N4 | C9 | C10 | C22 | 93.9° | 69.8° |
| C9 | N4 | C23 | H34 | 4.1° | 85.6° |
| C9 | N4 | C23 | H32 | 115.8° | 34.4° |
| C9 | N4 | C23 | H33 | 124.2° | 154.4° |
| C9 | N4 | C8 | H11 | 20.3° | 5.2° |
| C23 | N4 | C9 | C10 | 5.1° | 5.2° |
| C23 | N4 | C9 | O3 | 178.5° | 174.8° |
| N4 | C23 | H34 | H32 | 120.0° | 120.0° |
| N4 | C23 | H34 | H33 | 120.0° | 120.0° |
| N4 | C23 | H32 | H33 | 120.0° | 120.0° |
| C23 | N4 | C8 | H11 | 163.4° | 174.8° |
| C9 | C10 | F1 | C11 | 115.0° | 120.0° |
| C9 | C10 | F1 | C22 | 124.2° | 120.0° |
| C9 | C10 | C11 | C22 | 121.2° | 120.0° |
| C9 | C10 | C11 | C12 | 179.1° | 178.6° |
| C9 | C10 | C22 | C21 | 169.2° | 178.6° |
| C9 | C10 | C11 | H13 | 59.0° | 61.4° |
| C9 | C10 | C11 | H12 | 60.9° | 58.7° |
| C9 | C10 | C22 | H31 | 70.4° | 58.6° |
| C9 | C10 | C22 | H30 | 48.8° | 61.4° |
| O3 | C9 | C10 | F1 | 147.1° | 129.8° |
| O3 | C9 | C10 | C11 | 30.2° | 9.8° |
| O3 | C9 | C10 | C22 | 89.6° | 110.2° |
| F1 | C10 | C11 | C22 | 121.2° | 120.0° |
| F1 | C10 | C11 | C12 | 63.3° | 58.6° |
| F1 | C10 | C22 | C21 | 68.0° | 58.7° |
| F1 | C10 | C11 | H13 | 176.6° | 178.6° |
| F1 | C10 | C11 | H12 | 56.7° | 61.3° |
| F1 | C10 | C22 | H31 | 52.4° | 61.4° |
| F1 | C10 | C22 | H30 | 171.7° | 178.6° |
| C10 | C11 | C12 | H13 | 120.0° | 119.9° |
| C10 | C11 | C12 | H12 | 120.1° | 120.0° |
| C10 | C11 | C12 | N5 | 62.9° | 54.6° |
| C11 | C10 | C22 | C21 | 52.0° | 61.4° |
| C10 | C11 | H13 | H12 | 119.9° | 120.1° |
| C10 | C11 | C12 | H14 | 177.9° | 174.4° |
| C10 | C11 | C12 | H15 | 56.3° | 65.1° |
| C11 | C10 | C22 | H31 | 172.3° | 178.6° |
| C11 | C10 | C22 | H30 | 68.4° | 58.6° |
| C22 | C10 | C11 | C12 | 57.8° | 61.3° |
| C10 | C22 | C21 | N5 | 51.5° | 54.6° |
| C10 | C22 | C21 | H31 | 120.4° | 120.0° |
| C10 | C22 | C21 | H30 | 120.4° | 119.9° |
| C22 | C10 | C11 | H13 | 62.2° | 58.6° |
| C22 | C10 | C11 | H12 | 177.9° | 178.7° |
| C10 | C22 | C21 | H28 | 171.2° | 65.1° |
| C10 | C22 | C21 | H29 | 68.1° | 174.5° |
| C10 | C22 | H31 | H30 | 118.9° | 120.0° |
| C11 | C12 | N5 | H14 | 119.2° | 119.8° |
| C11 | C12 | N5 | H15 | 119.2° | 119.8° |
| C11 | C12 | N5 | C13 | 111.8° | 126.4° |
| C11 | C12 | N5 | C21 | 68.1° | 53.6° |
| C12 | C11 | H13 | H12 | 119.9° | 120.1° |
| C11 | C12 | H14 | H15 | 122.2° | 120.4° |
| C12 | N5 | C13 | C21 | 179.8° | 180.0° |
| C12 | N5 | C13 | C14 | 178.8° | 5.1° |
| C12 | N5 | C13 | O2 | 0.1° | 175.0° |
| C12 | N5 | C21 | C22 | 62.3° | 53.6° |
| N5 | C12 | C11 | H13 | 57.1° | 65.3° |
| N5 | C12 | C11 | H12 | 177.0° | 174.6° |
| N5 | C12 | H14 | H15 | 122.2° | 120.3° |
| C12 | N5 | C21 | H28 | 178.1° | 66.2° |
| C12 | N5 | C21 | H29 | 57.3° | 173.4° |
| N5 | C13 | C14 | O2 | 178.9° | 179.9° |
| N5 | C13 | C14 | C15 | 131.3° | 174.4° |
| C13 | N5 | C21 | C22 | 117.5° | 126.4° |
| C13 | N5 | C12 | H14 | 7.5° | 6.5° |
| C13 | N5 | C12 | H15 | 129.0° | 113.8° |
| N5 | C13 | C14 | H141 | 48.7° | 5.6° |
| C13 | N5 | C21 | H28 | 2.1° | 113.8° |
| C13 | N5 | C21 | H29 | 122.9° | 6.6° |
| C21 | N5 | C13 | C14 | 1.4° | 174.9° |
| C21 | N5 | C13 | O2 | 179.7° | 5.0° |
| N5 | C21 | C22 | H28 | 119.6° | 119.7° |
| N5 | C21 | C22 | H29 | 119.6° | 119.9° |
| C21 | N5 | C12 | H14 | 172.7° | 173.4° |
| C21 | N5 | C12 | H15 | 51.2° | 66.2° |
| N5 | C21 | H28 | H29 | 121.1° | 120.4° |
| N5 | C21 | C22 | H31 | 171.9° | 174.6° |
| N5 | C21 | C22 | H30 | 68.8° | 65.3° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 179.9° | 175.4° |
| C13 | C14 | C15 | H151 | 0.1° | 4.7° |
| O2 | C13 | C14 | C15 | 47.6° | 5.7° |
| O2 | C13 | C14 | H141 | 132.4° | 174.3° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C14 | C15 | C16 | N6 | 132.2° | 10.3° |
| C14 | C15 | C16 | C19 | 107.7° | 130.3° |
| C14 | C15 | C16 | C20 | 14.0° | 109.7° |
| C15 | C16 | N6 | C19 | 118.8° | 120.1° |
| C15 | C16 | N6 | C20 | 119.4° | 120.0° |
| C15 | C16 | C19 | C20 | 120.9° | 120.0° |
| C15 | C16 | N6 | C17 | 70.1° | 65.0° |
| C15 | C16 | N6 | C18 | 168.7° | 171.0° |
| C16 | C15 | C14 | H141 | 0.1° | 4.6° |
| C15 | C16 | C19 | H22 | 180.0° | 59.9° |
| C15 | C16 | C19 | H23 | 60.0° | 180.0° |
| C15 | C16 | C19 | H24 | 60.0° | 60.0° |
| C15 | C16 | C20 | H27 | 180.0° | 60.0° |
| C15 | C16 | C20 | H26 | 60.0° | 180.0° |
| C15 | C16 | C20 | H25 | 60.0° | 60.0° |
| N6 | C16 | C19 | C20 | 119.8° | 120.0° |
| C16 | N6 | C17 | C18 | 121.0° | 124.0° |
| N6 | C16 | C15 | H151 | 47.8° | 169.6° |
| C16 | N6 | C17 | H17 | 180.0° | 60.0° |
| C16 | N6 | C17 | H18 | 60.0° | 180.0° |
| C16 | N6 | C17 | H16 | 60.0° | 60.0° |
| C16 | N6 | C18 | H19 | 180.0° | 66.0° |
| C16 | N6 | C18 | H20 | 60.0° | 174.0° |
| C16 | N6 | C18 | H21 | 60.0° | 54.0° |
| N6 | C16 | C19 | H22 | 60.7° | 180.0° |
| N6 | C16 | C19 | H23 | 59.3° | 60.0° |
| N6 | C16 | C19 | H24 | 179.3° | 60.0° |
| N6 | C16 | C20 | H27 | 61.1° | 60.0° |
| N6 | C16 | C20 | H26 | 178.9° | 60.0° |
| N6 | C16 | C20 | H25 | 58.9° | 180.0° |
| C19 | C16 | N6 | C17 | 171.1° | 55.0° |
| C19 | C16 | N6 | C18 | 49.9° | 68.9° |
| C19 | C16 | C15 | H151 | 72.2° | 49.6° |
| C16 | C19 | H22 | H23 | 120.0° | 120.0° |
| C16 | C19 | H22 | H24 | 120.0° | 119.9° |
| C16 | C19 | H23 | H24 | 120.0° | 120.0° |
| C19 | C16 | C20 | H27 | 60.1° | 180.0° |
| C19 | C16 | C20 | H26 | 59.9° | 60.0° |
| C19 | C16 | C20 | H25 | 179.9° | 60.0° |
| C20 | C16 | N6 | C17 | 49.3° | 175.0° |
| C20 | C16 | N6 | C18 | 71.9° | 51.1° |
| C20 | C16 | C15 | H151 | 166.0° | 70.4° |
| C20 | C16 | C19 | H22 | 59.2° | 60.0° |
| C20 | C16 | C19 | H23 | 179.2° | 60.0° |
| C20 | C16 | C19 | H24 | 60.8° | 180.0° |
| C16 | C20 | H27 | H26 | 120.0° | 120.0° |
| C16 | C20 | H27 | H25 | 120.0° | 120.0° |
| C16 | C20 | H26 | H25 | 120.0° | 120.0° |
| N6 | C17 | H17 | H18 | 120.0° | 120.0° |
| N6 | C17 | H17 | H16 | 120.0° | 119.9° |
| N6 | C17 | H18 | H16 | 120.0° | 120.0° |
| C17 | N6 | C18 | H19 | 58.6° | 170.0° |
| C17 | N6 | C18 | H20 | 178.6° | 50.1° |
| C17 | N6 | C18 | H21 | 61.4° | 70.0° |
| C18 | N6 | C17 | H17 | 59.0° | 64.0° |
| C18 | N6 | C17 | H18 | 61.0° | 56.0° |
| C18 | N6 | C17 | H16 | 179.0° | 176.1° |
| N6 | C18 | H19 | H20 | 120.0° | 120.0° |
| N6 | C18 | H19 | H21 | 120.0° | 120.0° |
| N6 | C18 | H20 | H21 | 120.0° | 120.0° |
| C22 | C21 | H28 | H29 | 121.1° | 120.3° |
| C21 | C22 | H31 | H30 | 118.9° | 120.1° |
| C25 | C24 | C26 | H35 | 119.2° | 120.0° |
| C24 | C25 | H37 | H38 | 120.0° | 120.0° |
| C24 | C25 | H37 | H36 | 120.0° | 119.9° |
| C24 | C25 | H38 | H36 | 120.0° | 120.0° |
| C25 | C24 | C26 | H39 | 59.0° | 47.2° |
| C25 | C24 | C26 | H40 | 179.1° | 167.1° |
| C25 | C24 | C26 | H41 | 61.0° | 72.9° |
| C25 | C24 | C8 | H11 | 61.4° | 62.5° |
| C26 | C24 | C25 | H37 | 61.7° | 60.1° |
| C26 | C24 | C25 | H38 | 58.3° | 60.0° |
| C26 | C24 | C25 | H36 | 178.3° | 180.0° |
| C24 | C26 | H39 | H40 | 120.0° | 119.9° |
| C24 | C26 | H39 | H41 | 120.0° | 120.1° |
| C24 | C26 | H40 | H41 | 120.0° | 120.0° |
| C26 | C24 | C8 | H11 | 56.1° | 177.6° |
| C27 | C28 | O5 | C55 | 119.9° | 120.5° |
| C27 | C28 | O5 | H44 | 119.9° | 120.1° |
| C27 | C28 | C55 | H44 | 118.2° | 119.5° |
| C27 | C28 | O5 | C29 | 172.7° | 177.6° |
| C27 | C28 | C55 | N7 | 165.5° | 173.7° |
| C28 | C27 | H43 | H42 | 118.0° | 120.0° |
| C27 | C28 | C55 | H78 | 74.2° | 65.9° |
| C27 | C28 | C55 | H77 | 45.2° | 53.5° |
| C28 | C27 | C6 | H9 | 35.8° | 12.0° |
| O5 | C28 | C55 | H44 | 121.2° | 119.6° |
| C28 | O5 | C29 | C30 | 64.6° | 56.7° |
| O5 | C28 | C55 | N7 | 44.9° | 52.9° |
| O5 | C28 | C27 | H43 | 104.7° | 71.5° |
| O5 | C28 | C27 | H42 | 136.6° | 48.4° |
| C28 | O5 | C29 | H45 | 174.9° | 63.6° |
| C28 | O5 | C29 | H46 | 55.8° | 176.9° |
| O5 | C28 | C55 | H78 | 165.1° | 173.2° |
| O5 | C28 | C55 | H77 | 75.4° | 67.4° |
| C55 | C28 | O5 | C29 | 67.4° | 57.1° |
| C28 | C55 | N7 | C30 | 23.2° | 53.0° |
| C28 | C55 | N7 | C31 | 164.1° | 156.1° |
| C28 | C55 | N7 | H78 | 120.3° | 120.3° |
| C28 | C55 | N7 | H77 | 120.3° | 120.3° |
| C55 | C28 | C27 | H43 | 134.3° | 168.2° |
| C55 | C28 | C27 | H42 | 15.6° | 71.9° |
| C28 | C55 | H78 | H77 | 119.0° | 119.4° |
| O5 | C29 | C30 | H45 | 120.4° | 120.2° |
| O5 | C29 | C30 | H46 | 120.4° | 120.1° |
| O5 | C29 | C30 | N7 | 38.8° | 51.7° |
| C29 | O5 | C28 | H44 | 52.8° | 62.3° |
| O5 | C29 | H45 | H46 | 118.7° | 119.5° |
| O5 | C29 | C30 | H47 | 81.6° | 68.8° |
| O5 | C29 | C30 | H48 | 159.2° | 171.9° |
| C29 | C30 | N7 | H47 | 120.4° | 120.4° |
| C29 | C30 | N7 | H48 | 120.4° | 120.3° |
| C29 | C30 | N7 | C31 | 167.0° | 157.6° |
| C29 | C30 | N7 | C55 | 20.1° | 52.2° |
| C30 | C29 | H45 | H46 | 118.7° | 119.7° |
| C29 | C30 | H47 | H48 | 118.8° | 119.3° |
| C30 | N7 | C31 | C55 | 173.2° | 149.2° |
| C30 | N7 | C31 | C32 | 146.0° | 175.3° |
| C30 | N7 | C31 | C36 | 30.3° | 4.4° |
| N7 | C30 | C29 | H45 | 159.2° | 68.6° |
| N7 | C30 | C29 | H46 | 81.6° | 171.8° |
| N7 | C30 | H47 | H48 | 118.8° | 119.3° |
| C30 | N7 | C55 | H78 | 143.5° | 173.4° |
| C30 | N7 | C55 | H77 | 97.1° | 67.3° |
| N7 | C31 | C32 | C36 | 176.4° | 179.7° |
| N7 | C31 | C32 | C33 | 178.1° | 179.6° |
| N7 | C31 | C36 | C35 | 177.7° | 179.9° |
| C31 | N7 | C30 | H47 | 72.6° | 82.0° |
| C31 | N7 | C30 | H48 | 46.6° | 37.3° |
| N7 | C31 | C32 | H49 | 1.9° | 0.3° |
| N7 | C31 | C36 | H51 | 2.2° | 0.1° |
| C31 | N7 | C55 | H78 | 43.7° | 35.7° |
| C31 | N7 | C55 | H77 | 75.6° | 83.6° |
| C55 | N7 | C31 | C32 | 27.2° | 35.5° |
| C55 | N7 | C31 | C36 | 156.4° | 144.8° |
| N7 | C55 | C28 | H44 | 76.3° | 66.7° |
| C55 | N7 | C30 | H47 | 100.3° | 68.2° |
| C55 | N7 | C30 | H48 | 140.5° | 172.5° |
| N7 | C55 | H78 | H77 | 119.0° | 119.3° |
| C31 | C32 | C33 | H49 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 1.1° | 0.4° |
| C31 | C32 | C33 | C48 | 179.7° | 179.5° |
| C32 | C31 | C36 | C35 | 1.4° | 0.2° |
| C32 | C31 | C36 | H51 | 178.6° | 179.8° |
| C36 | C31 | C32 | C33 | 1.6° | 0.1° |
| C31 | C36 | C35 | C34 | 0.5° | 0.1° |
| C31 | C36 | C35 | H51 | 180.0° | 180.0° |
| C36 | C31 | C32 | H49 | 178.3° | 180.0° |
| C31 | C36 | C35 | H50 | 179.5° | 179.9° |
| C32 | C33 | C34 | C48 | 178.9° | 179.9° |
| C32 | C33 | C34 | C35 | 0.2° | 0.5° |
| C32 | C33 | C34 | N8 | 179.4° | 179.4° |
| C32 | C33 | C48 | C39 | 179.7° | 179.5° |
| C32 | C33 | C48 | C49 | 3.5° | 1.0° |
| C33 | C34 | C35 | N8 | 179.5° | 179.9° |
| C33 | C34 | C35 | C36 | 0.1° | 0.3° |
| C33 | C34 | N8 | C37 | 178.7° | 179.5° |
| C33 | C34 | N8 | C39 | 0.2° | 0.5° |
| C34 | C33 | C48 | C39 | 0.9° | 0.6° |
| C34 | C33 | C48 | C49 | 177.8° | 178.9° |
| C34 | C33 | C32 | H49 | 178.9° | 179.6° |
| C33 | C34 | C35 | H50 | 179.9° | 179.7° |
| C48 | C33 | C34 | C35 | 179.1° | 179.4° |
| C48 | C33 | C34 | N8 | 0.5° | 0.7° |
| C33 | C48 | C39 | N8 | 1.1° | 0.3° |
| C33 | C48 | C39 | C40 | 178.1° | 179.7° |
| C33 | C48 | C39 | C49 | 177.0° | 179.5° |
| C33 | C48 | C49 | C50 | 89.8° | 80.2° |
| C48 | C33 | C32 | H49 | 0.3° | 0.5° |
| C33 | C48 | C49 | H68 | 148.7° | 159.7° |
| C33 | C48 | C49 | H67 | 31.7° | 39.9° |
| C34 | C35 | C36 | H50 | 180.0° | 180.0° |
| C35 | C34 | N8 | C37 | 1.8° | 0.4° |
| C35 | C34 | N8 | C39 | 179.8° | 179.6° |
| C34 | C35 | C36 | H51 | 179.5° | 179.9° |
| N8 | C34 | C35 | C36 | 179.6° | 179.6° |
| C34 | N8 | C37 | C39 | 178.3° | 179.9° |
| C34 | N8 | C37 | C38 | 92.4° | 84.1° |
| C34 | N8 | C39 | C40 | 178.4° | 179.9° |
| C34 | N8 | C39 | C48 | 0.8° | 0.1° |
| N8 | C34 | C35 | H50 | 0.4° | 0.4° |
| C34 | N8 | C37 | H52 | 147.7° | 35.8° |
| C34 | N8 | C37 | H53 | 27.4° | 155.8° |
| N8 | C37 | C38 | H52 | 119.8° | 120.0° |
| N8 | C37 | C38 | H53 | 119.8° | 120.0° |
| C37 | N8 | C39 | C40 | 0.1° | 0.1° |
| C37 | N8 | C39 | C48 | 179.3° | 179.9° |
| N8 | C37 | H52 | H53 | 120.6° | 120.0° |
| N8 | C37 | C38 | H55 | 180.0° | 54.8° |
| N8 | C37 | C38 | H54 | 60.0° | 65.3° |
| N8 | C37 | C38 | H56 | 60.0° | 174.7° |
| C39 | N8 | C37 | C38 | 85.8° | 95.8° |
| N8 | C39 | C40 | C48 | 179.1° | 180.0° |
| N8 | C39 | C40 | C41 | 71.2° | 95.1° |
| N8 | C39 | C40 | C47 | 109.8° | 85.1° |
| N8 | C39 | C48 | C49 | 178.0° | 179.2° |
| C39 | N8 | C37 | H52 | 34.0° | 144.2° |
| C39 | N8 | C37 | H53 | 154.4° | 24.2° |
| C38 | C37 | H52 | H53 | 120.5° | 120.0° |
| C37 | C38 | H55 | H54 | 120.0° | 120.1° |
| C37 | C38 | H55 | H56 | 120.0° | 120.0° |
| C37 | C38 | H54 | H56 | 120.0° | 120.0° |
| C39 | C40 | C41 | C47 | 178.9° | 179.7° |
| C39 | C40 | C41 | C42 | 1.6° | 0.0° |
| C39 | C40 | C41 | N9 | 179.8° | 180.0° |
| C39 | C40 | C47 | C46 | 179.4° | 180.0° |
| C40 | C39 | C48 | C49 | 1.2° | 0.8° |
| C39 | C40 | C47 | H66 | 0.6° | 0.0° |
| C48 | C39 | C40 | C41 | 109.7° | 84.8° |
| C48 | C39 | C40 | C47 | 69.2° | 94.9° |
| C39 | C48 | C49 | C50 | 94.0° | 100.3° |
| C39 | C48 | C49 | H68 | 27.5° | 19.8° |
| C39 | C48 | C49 | H67 | 144.5° | 139.5° |
| C40 | C41 | C42 | N9 | 178.6° | 180.0° |
| C40 | C41 | C42 | O6 | 107.4° | 117.5° |
| C40 | C41 | C42 | C44 | 133.2° | 122.4° |
| C40 | C41 | N9 | C45 | 1.5° | 0.0° |
| C41 | C40 | C47 | C46 | 0.3° | 0.3° |
| C40 | C41 | C42 | H57 | 12.7° | 2.4° |
| C41 | C40 | C47 | H66 | 179.7° | 179.8° |
| C47 | C40 | C41 | C42 | 179.5° | 179.7° |
| C47 | C40 | C41 | N9 | 0.9° | 0.3° |
| C40 | C47 | C46 | C45 | 0.3° | 0.1° |
| C40 | C47 | C46 | H66 | 180.0° | 179.9° |
| C40 | C47 | C46 | H65 | 179.7° | 179.9° |
| C41 | C42 | O6 | C44 | 119.8° | 120.0° |
| C41 | C42 | O6 | H57 | 119.6° | 120.0° |
| C41 | C42 | C44 | H57 | 120.8° | 120.0° |
| C41 | C42 | O6 | C43 | 162.2° | 149.9° |
| C42 | C41 | N9 | C45 | 179.9° | 180.0° |
| C41 | C42 | C44 | H62 | 180.0° | 52.9° |
| C41 | C42 | C44 | H61 | 60.0° | 172.8° |
| C41 | C42 | C44 | H63 | 60.0° | 67.1° |
| N9 | C41 | C42 | O6 | 71.2° | 62.4° |
| N9 | C41 | C42 | C44 | 48.2° | 57.6° |
| C41 | N9 | C45 | C46 | 1.5° | 0.3° |
| N9 | C41 | C42 | H57 | 168.7° | 177.6° |
| C41 | N9 | C45 | H64 | 178.5° | 179.9° |
| O6 | C42 | C44 | H57 | 121.4° | 120.0° |
| C42 | O6 | C43 | H58 | 180.0° | 180.0° |
| C42 | O6 | C43 | H59 | 60.0° | 60.1° |
| C42 | O6 | C43 | H60 | 60.0° | 60.0° |
| O6 | C42 | C44 | H62 | 62.2° | 172.9° |
| O6 | C42 | C44 | H61 | 57.8° | 67.2° |
| O6 | C42 | C44 | H63 | 177.8° | 52.9° |
| C44 | C42 | O6 | C43 | 77.9° | 90.0° |
| C42 | C44 | H62 | H61 | 120.0° | 120.0° |
| C42 | C44 | H62 | H63 | 120.0° | 120.0° |
| C42 | C44 | H61 | H63 | 120.0° | 120.0° |
| C43 | O6 | C42 | H57 | 42.6° | 30.0° |
| O6 | C43 | H58 | H59 | 120.0° | 119.9° |
| O6 | C43 | H58 | H60 | 120.0° | 120.0° |
| O6 | C43 | H59 | H60 | 120.0° | 120.1° |
| N9 | C45 | C46 | H64 | 180.0° | 179.8° |
| N9 | C45 | C46 | C47 | 0.9° | 0.2° |
| N9 | C45 | C46 | H65 | 179.2° | 179.8° |
| C45 | C46 | C47 | H65 | 180.0° | 180.0° |
| C45 | C46 | C47 | H66 | 179.7° | 180.0° |
| C47 | C46 | C45 | H64 | 179.1° | 180.0° |
| C48 | C49 | C50 | H68 | 121.5° | 120.1° |
| C48 | C49 | C50 | H67 | 121.5° | 120.1° |
| C48 | C49 | C50 | C51 | 178.5° | 66.2° |
| C48 | C49 | C50 | C52 | 62.5° | 53.6° |
| C48 | C49 | C50 | C53 | 60.2° | 173.7° |
| C48 | C49 | H68 | H67 | 115.2° | 119.8° |
| C49 | C50 | C51 | C52 | 121.1° | 119.8° |
| C49 | C50 | C51 | C53 | 120.4° | 120.3° |
| C49 | C50 | C52 | C53 | 124.1° | 120.3° |
| C49 | C50 | C53 | O7 | 66.1° | 87.5° |
| C50 | C49 | H68 | H67 | 115.2° | 119.8° |
| C49 | C50 | C51 | H69 | 180.0° | 54.6° |
| C49 | C50 | C51 | H71 | 60.0° | 174.6° |
| C49 | C50 | C51 | H70 | 60.0° | 65.4° |
| C49 | C50 | C52 | H73 | 180.0° | 60.0° |
| C49 | C50 | C52 | H72 | 60.0° | 180.0° |
| C49 | C50 | C52 | H74 | 60.0° | 60.0° |
| C49 | C50 | C53 | H76 | 53.2° | 152.4° |
| C49 | C50 | C53 | H75 | 174.5° | 32.6° |
| C51 | C50 | C52 | C53 | 118.0° | 119.8° |
| C51 | C50 | C53 | O7 | 51.3° | 152.4° |
| C51 | C50 | C49 | H68 | 60.0° | 53.9° |
| C51 | C50 | C49 | H67 | 57.0° | 173.7° |
| C50 | C51 | H69 | H71 | 120.0° | 120.0° |
| C50 | C51 | H69 | H70 | 120.0° | 120.0° |
| C50 | C51 | H71 | H70 | 120.0° | 120.0° |
| C51 | C50 | C52 | H73 | 62.1° | 59.8° |
| C51 | C50 | C52 | H72 | 177.9° | 60.2° |
| C51 | C50 | C52 | H74 | 57.9° | 179.8° |
| C51 | C50 | C53 | H76 | 170.6° | 32.3° |
| C51 | C50 | C53 | H75 | 68.1° | 87.5° |
| C52 | C50 | C53 | O7 | 169.6° | 32.6° |
| C52 | C50 | C49 | H68 | 59.0° | 173.7° |
| C52 | C50 | C49 | H67 | 176.1° | 66.5° |
| C52 | C50 | C51 | H69 | 58.9° | 174.4° |
| C52 | C50 | C51 | H71 | 61.1° | 65.6° |
| C52 | C50 | C51 | H70 | 178.9° | 54.4° |
| C50 | C52 | H73 | H72 | 120.0° | 120.1° |
| C50 | C52 | H73 | H74 | 120.0° | 120.0° |
| C50 | C52 | H72 | H74 | 120.0° | 120.0° |
| C52 | C50 | C53 | H76 | 71.1° | 87.5° |
| C52 | C50 | C53 | H75 | 50.2° | 152.7° |
| C50 | C53 | O7 | H76 | 119.4° | 120.1° |
| C50 | C53 | O7 | H75 | 119.3° | 120.1° |
| C50 | C53 | O7 | C54 | 173.4° | 171.0° |
| C53 | C50 | C49 | H68 | 178.3° | 66.2° |
| C53 | C50 | C49 | H67 | 61.3° | 53.6° |
| C53 | C50 | C51 | H69 | 59.6° | 65.7° |
| C53 | C50 | C51 | H71 | 179.6° | 54.3° |
| C53 | C50 | C51 | H70 | 60.4° | 174.2° |
| C53 | C50 | C52 | H73 | 55.9° | 179.7° |
| C53 | C50 | C52 | H72 | 64.1° | 59.6° |
| C53 | C50 | C52 | H74 | 175.9° | 60.3° |
| C50 | C53 | H76 | H75 | 121.9° | 119.8° |
| C53 | O7 | C54 | O8 | 9.2° | 1.5° |
| O7 | C53 | H76 | H75 | 121.9° | 119.9° |
| O7 | C54 | C2 | H3 | 51.9° | 78.6° |
| C54 | O7 | C53 | H76 | 67.2° | 50.9° |
| C54 | O7 | C53 | H75 | 54.1° | 69.0° |
| O8 | C54 | C2 | H3 | 128.8° | 101.3° |
| H1 | C1 | C2 | H3 | 172.8° | 155.0° |
| H1 | C1 | C4 | H7 | 53.5° | 23.6° |
| H1 | C1 | C4 | H8 | 173.3° | 95.5° |
| H2 | C1 | C2 | H3 | 52.9° | 36.1° |
| H2 | C1 | C4 | H7 | 66.4° | 142.5° |
| H2 | C1 | C4 | H8 | 53.4° | 23.4° |
| H13 | C11 | C12 | H14 | 62.1° | 54.5° |
| H13 | C11 | C12 | H15 | 176.4° | 175.0° |
| H12 | C11 | C12 | H14 | 57.8° | 65.6° |
| H12 | C11 | C12 | H15 | 63.7° | 54.9° |
| H141 | C14 | C15 | H151 | 179.9° | 175.3° |
| H17 | C17 | H18 | H16 | 120.0° | 120.0° |
| H19 | C18 | H20 | H21 | 120.0° | 120.1° |
| H22 | C19 | H23 | H24 | 120.0° | 120.0° |
| H3 | C2 | N1 | H4 | 55.5° | 69.3° |
| H27 | C20 | H26 | H25 | 120.0° | 120.0° |
| H28 | C21 | C22 | H31 | 68.5° | 54.9° |
| H28 | C21 | C22 | H30 | 50.8° | 175.0° |
| H29 | C21 | C22 | H31 | 52.3° | 65.5° |
| H29 | C21 | C22 | H30 | 171.6° | 54.6° |
| H34 | C23 | H32 | H33 | 120.0° | 120.0° |
| H35 | C24 | C25 | H37 | 57.5° | 180.0° |
| H35 | C24 | C25 | H38 | 177.5° | 60.0° |
| H35 | C24 | C25 | H36 | 62.5° | 60.0° |
| H35 | C24 | C26 | H39 | 60.1° | 167.2° |
| H35 | C24 | C26 | H40 | 59.9° | 72.9° |
| H35 | C24 | C26 | H41 | 179.9° | 47.1° |
| H35 | C24 | C8 | H11 | 176.0° | 57.5° |
| H37 | C25 | H38 | H36 | 120.0° | 120.0° |
| H39 | C26 | H40 | H41 | 120.0° | 120.0° |
| H43 | C27 | C28 | H44 | 16.2° | 48.7° |
| H43 | C27 | C6 | H9 | 156.5° | 108.0° |
| H42 | C27 | C28 | H44 | 102.5° | 168.7° |
| H42 | C27 | C6 | H9 | 84.8° | 132.1° |
| H44 | C28 | C55 | H78 | 44.0° | 53.6° |
| H44 | C28 | C55 | H77 | 163.4° | 173.0° |
| H45 | C29 | C30 | H47 | 38.9° | 171.0° |
| H45 | C29 | C30 | H48 | 80.3° | 51.7° |
| H46 | C29 | C30 | H47 | 158.0° | 51.3° |
| H46 | C29 | C30 | H48 | 38.8° | 68.0° |
| H5 | C3 | C4 | H7 | 68.2° | 56.1° |
| H5 | C3 | C4 | H8 | 51.6° | 63.0° |
| H6 | C3 | C4 | H7 | 52.5° | 176.4° |
| H6 | C3 | C4 | H8 | 172.3° | 57.4° |
| H50 | C35 | C36 | H51 | 0.5° | 0.1° |
| H52 | C37 | C38 | H55 | 60.1° | 65.2° |
| H52 | C37 | C38 | H54 | 179.8° | 174.7° |
| H52 | C37 | C38 | H56 | 59.8° | 54.8° |
| H53 | C37 | C38 | H55 | 60.2° | 174.8° |
| H53 | C37 | C38 | H54 | 59.8° | 54.7° |
| H53 | C37 | C38 | H56 | 179.8° | 65.2° |
| H55 | C38 | H54 | H56 | 120.0° | 119.9° |
| H57 | C42 | C44 | H62 | 59.2° | 67.1° |
| H57 | C42 | C44 | H61 | 179.2° | 52.9° |
| H57 | C42 | C44 | H63 | 60.8° | 172.9° |
| H58 | C43 | H59 | H60 | 120.0° | 120.0° |
| H62 | C44 | H61 | H63 | 120.0° | 120.0° |
| H64 | C45 | C46 | H65 | 0.8° | 0.0° |
| H65 | C46 | C47 | H66 | 0.3° | 0.0° |
| H69 | C51 | H71 | H70 | 120.0° | 120.0° |
| H73 | C52 | H72 | H74 | 120.0° | 119.9° |
| H9 | C6 | N3 | H10 | 163.8° | 0.9° |
